E3Docker 2.0

BDBM223984

E3L010469

Internal ID: BDB010469

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB010469/BDB010469.sdf

Basic Properties

Compound ID

E3L010469

Internal ID

BDB010469

Molecular formula

C23H29N3O

Molecular weight

363.505000

Exact mass

363.231063

XLogP

3.7165

TPSA

20.6400

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

27 / 4

Activity summary

Ki unknown 600.00000000 nM
7 activity record(s) imported

InChIKey

CXQQECCQTKSQKN-IRLDBZIGSA-N

SMILES

COc1ccccc1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1

Aliases

BDBM223984 (preferred) (3r,4s)-1-[(2-Methoxyphenyl)methyl]-N,N-Dimethyl-4-(1-Methylindol-3-Yl)pyrrolidin-3-Amine (source_name) BDBM223984 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O75530	EED Polycomb protein EED	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM223984	medium ; target=Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM223984	Open	-	10.1038/nchembio.2306; 10.1016/j.bmcl.2017.02.030; 10.1021/acs.jmedchem.7b00576; 10.1021/acs.jmedchem.0c01344; 10.7270/Q2G73JZP; 10.7270/Q27S7T09 PMID: 28135237; 28254486; 28926243; 33283516; 34351144; 35224495
PubChem	CID124037093	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccccc1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010469/BDB010469.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010469/BDB010469.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010469/BDB010469.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB010469/BDB010469.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB010469/BDB010469.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223984	IC50	1570 nM	Low	DOI: 10.7270/Q2G73JZP PMID: 34351144	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223984	IC50	1570 nM	Low	DOI: 10.7270/Q27S7T09 PMID: 35224495	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223984	Kd	38000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223984	Ki	600 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b00576 PMID: 28926243	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223984	Ki	600 nM	Moderate	DOI: 10.1016/j.bmcl.2017.02.030 PMID: 28254486	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223984	Ki	1200 nM	Low	DOI: 10.1038/nchembio.2306 PMID: 28135237	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM223984	Ki	600 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1